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Compound Detail

CHEMBL3108991

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NC(=O)c1c(-c2ccc3ccccc3c2)nn(CC(F)(F)F)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3108991
Phase Preclinical
Structure Type MOL
InChI Key VDZHLFXFLUTSGH-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
2.95
ALogP
4
HBA
2
HBD
86.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13F3N4O
MW 334.30
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.32

Activity Summary

IC50 11 meas. best 8.4
EC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.4 8.4 4.0 4
Unchecked
CHEMBL612545
 IC50 8.15 7.512 7.0 5
Toxoplasma gondii
CHEMBL612888
 EC50 6.58 6.58 260.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.01 6.01 980.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 4.0 nM 8.4 Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Calmodulin-domain protein kinase 1 IC50 = 4.0 nM 8.4 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 4.0 nM 8.4 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 4.0 nM 8.4 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 7.0 nM 8.15 Inhibition of Cryptosporidium parvum CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Unchecked IC50 = 7.0 nM 8.15 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 7.0 nM 8.15 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 77.0 nM 7.11 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Toxoplasma gondii EC50 = 260.0 nM 6.58 Inhibition of Toxoplasma gondii proliferation 24494061
Proto-oncogene tyrosine-protein kinase Src IC50 = 980.0 nM 6.01 Inhibition of Src (unknown origin) 24494061
Proto-oncogene tyrosine-protein kinase Src IC50 = 980.0 nM 6.01 Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by Kinase ... 27780638
Unchecked IC50 = 999.0 nM 6.0 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638

Literature References

PubMed DOI Target Context # Activities
27780638 10.1016/j.bmcl.2016.10.014 Unchecked 5
27780638 10.1016/j.bmcl.2016.10.014 Plasmodium falciparum 3
24494061 10.1021/ml400315s Unchecked 2
27780638 10.1016/j.bmcl.2016.10.014 NON-PROTEIN TARGET 2
24494061 10.1021/ml400315s ADMET 1
24494061 10.1021/ml400315s Proto-oncogene tyrosine-protein kinase Src 1
24494061 10.1021/ml400315s Toxoplasma gondii 1
24494061 10.1021/ml400315s Calmodulin-domain protein kinase 1 1
27780638 10.1016/j.bmcl.2016.10.014 Calmodulin-domain protein kinase 1 1
27780638 10.1016/j.bmcl.2016.10.014 Proto-oncogene tyrosine-protein kinase Src 1
27780638 10.1016/j.bmcl.2016.10.014 Plasmodium yoelii 1
27780638 10.1016/j.bmcl.2016.10.014 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine